CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110850_s0_t1 (11746)

Formula C₂₂H₃₁FO₅

MW 394.48

InChIKey GAHGRHHXZZQCIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.1181

PSA 94.83

MR 102.43

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.54169

PM7_Total_Energy_ev -5063.16438

PM7_Electronic_Energy_ev -47160.46578

PM7_Dipole_Debye 7.95742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 344.6

PM7_COSMO_Volue_cubic_ang 469.37

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 9.722

PM7_Global_Hardness_ev 4.861

PM7_Global_Softness_ev 0.20571898786257972

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.21525

PM7_Electrophilicity_ev 2.399598847973668

OPENEYE_Name (2~{S})-2-[(8~{R},9~{R},10~{S},11~{S},13~{R},14~{R},16~{S},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde

SMILES C1=C2CCC3C4CC(C(C4(CC(C3(C2(CCC1=O)C)F)O)C)(C(C=O)O)O)C

Canonical_SMILES O=C[C@H]([C@@]1(O)[C@@H](C)C[C@H]2[C@@]1(C)C[C@H](O)[C@]1([C@@H]2CCC2=CC(=O)CC[C@]12C)F)O

InChI 1/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,11-12,15-18,26-28H,4-8,10H2,1-3H3

InChI_3D 1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,11-12,15-18,26-28H,4-8,10H2,1-3H3/t12-,15+,16+,17-,18+,19-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:19,20,21,5,7,6,8,9,1,10,22,13,2,3,11,12,14,4,15,17,18,16,28,27,23,25,24,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s7;s9s11;s9;s10;s2s8;s4s13;s10s12s16;s11s14s15;s13;s15;s17;s4;d3;s4;s14;s16;d22;s18;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.9981,4.1641,0;6.3461,4.3663,0;3.7863,6.071,0;2.6042,.5123,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.7271,1.7152,0;7.9036,2.6995,0;8.3075,2.1191,0;.6196,.9412,0;.435,.2586,0;1.1176,.074,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9541,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates CHEMBL110850_s0_t1;CHEMBL322739_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110850_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110850_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110850_s0_t1.sdf

Formula	C₂₂H₃₁FO₅
MW	394.48
InChIKey	GAHGRHHXZZQCIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.1181
PSA	94.83
MR	102.43
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.54169
PM7_Total_Energy_ev	-5063.16438
PM7_Electronic_Energy_ev	-47160.46578
PM7_Dipole_Debye	7.95742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	344.6
PM7_COSMO_Volue_cubic_ang	469.37
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	9.722
PM7_Global_Hardness_ev	4.861
PM7_Global_Softness_ev	0.20571898786257972
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.21525
PM7_Electrophilicity_ev	2.399598847973668
OPENEYE_Name	(2~{S})-2-[(8~{R},9~{R},10~{S},11~{S},13~{R},14~{R},16~{S},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=C2CCC3C4CC(C(C4(CC(C3(C2(CCC1=O)C)F)O)C)(C(C=O)O)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@@H](C)C[C@H]2[C@@]1(C)C[C@H](O)[C@]1([C@@H]2CCC2=CC(=O)CC[C@]12C)F)O
InChI	1/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,11-12,15-18,26-28H,4-8,10H2,1-3H3
InChI_3D	1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,11-12,15-18,26-28H,4-8,10H2,1-3H3/t12-,15+,16+,17-,18+,19-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:19,20,21,5,7,6,8,9,1,10,22,13,2,3,11,12,14,4,15,17,18,16,28,27,23,25,24,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s7;s9s11;s9;s10;s2s8;s4s13;s10s12s16;s11s14s15;s13;s15;s17;s4;d3;s4;s14;s16;d22;s18;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.9981,4.1641,0;6.3461,4.3663,0;3.7863,6.071,0;2.6042,.5123,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.7271,1.7152,0;7.9036,2.6995,0;8.3075,2.1191,0;.6196,.9412,0;.435,.2586,0;1.1176,.074,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9541,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	CHEMBL110850_s0_t1;CHEMBL322739_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110850_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110850_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110850_s0_t1.sdf